2-[(4-chlorophenyl)methyl]-8-(oxolan-3-ylmethyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 443289
• 分子式: C20H27ClN2O2
• 平均质量: 362.89358
• 单一同位素质量: 362.17610579
• SMILES: N1(C(=O)CC2(C1)CCN(CC1COCC1)CC2)Cc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)CN1CC2(CC1=O)CCN(CC2)CC1COCC1
• InChI: InChI=1S/C20H27ClN2O2/c21-18-3-1-16(2-4-18)13-23-15-20(11-19(23)24)6-8-22(9-7-20)12-17-5-10-25-14-17/h1-4,17H,5-15H2
• InChIKey: WTHQZWUJYNXSPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-chlorophenyl)methyl]-8-(oxolan-3-ylmethyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-[(4-chlorophenyl)methyl]-8-(oxolan-3-ylmethyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-(4-chlorobenzyl)-8-(tetrahydro-3-furanylmethyl)-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.4580666
• LogD (pH = 7.4): -0.37903735
• Log P: 1.9774369
• 摩尔折射率: 100.5603 cm^3
• 极化性: 39.21267 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.54
• LOG S: -4.01
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4